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	hartrees
Energy at 0K	-43.594899
Energy at 298.15K	-43.600398
HF Energy	-43.594899
Nuclear repulsion energy	38.310603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3001	25.58
2	A'	1599	1459	0.69
3	A'	1462	1334	93.63
4	A'	1103	1006	219.78
5	A'	672	613	79.70
6	A'	319	291	1.87
7	A"	3406	3108	10.43
8	A"	1326	1210	7.88
9	A"	1017	928	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.539	-1.128	0.000
F2	-0.602	-1.938	0.000
Br3	0.000	0.767	0.000
H4	1.094	-1.315	0.901
H5	1.094	-1.315	-0.901

	C1	F2	Br3	H4	H5
C1		1.3993	1.9695	1.0752	1.0752
F2	1.3993		2.7711	2.0192	2.0192
Br3	1.9695	2.7711		2.5186	2.5186
H4	1.0752	2.0192	2.5186		1.8028
H5	1.0752	2.0192	2.5186	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	Br3	109.523	F2	C1	H4	108.667
F2	C1	H5	108.667	Br3	C1	H4	107.996
Br3	C1	H5	107.996	H4	C1	H5	113.932

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)

using model chemistry: HF/CEP-121G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.190
2	F	-0.303
3	Br	0.090
4	H	0.202
5	H	0.202

	x	y	z	Total
	2.612	-0.391	0.000	2.641
CHELPG
AIM
ESP

	x	y	z
x	2.261	-0.731	0.000
y	-0.731	5.545	0.000
z	0.000	0.000	1.984

<r²>	63.462
(<r²>)^1/2	7.966

All results from a given calculation for CH2BrF (Methane, bromofluoro-)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for CH₂BrF (Methane, bromofluoro-)